4793893 -OEChem-05211308143D 60 64 0 1 0 0 0 0 0999 V2000 -5.7674 0.2955 1.4996 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 2.2693 -1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -0.3365 1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 -2.6325 -0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 1.9477 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 0.0136 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 2.0781 0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 -0.4865 -0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 2.3590 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 0.5887 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 1.3965 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -0.4168 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 2.8920 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0759 4.2878 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 2.3839 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 -0.7970 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -2.2321 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 1.5841 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 -3.3022 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 1.3575 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 1.3381 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 -4.4512 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 0.6172 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -3.9906 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 0.8706 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 0.8513 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 0.1126 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0193 -0.4921 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5352 -0.8391 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3349 -0.7821 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 -1.4362 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 -1.4996 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7119 -1.7912 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5741 -1.7578 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 3.3458 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 2.3979 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 0.5585 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.2285 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 1.4355 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1577 1.6828 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -1.3932 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -0.5157 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 2.9377 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 4.2782 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 4.7743 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 4.9323 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 2.2187 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6380 -3.2704 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 1.5295 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 1.5115 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -5.4855 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -4.4744 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 0.6990 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 0.6505 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6903 -0.5016 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 -1.7809 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3673 -2.2985 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6524 -1.9297 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9249 -2.6699 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2392 -0.9325 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 8 27 2 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 4793893 > 1 > 1 104 35 72 70 118 48 34 96 77 39 111 58 110 76 117 23 26 82 21 47 67 81 44 112 89 120 119 49 41 78 109 33 79 31 36 80 8 85 68 14 114 86 57 83 64 101 17 105 54 24 52 27 74 113 43 20 99 29 15 45 107 65 5 92 61 73 55 4 60 62 94 66 40 51 63 22 42 71 84 108 88 115 69 121 97 7 30 11 116 16 37 75 95 91 59 50 53 12 6 90 3 18 98 9 46 32 102 87 13 28 103 38 2 106 93 25 10 100 56 19 > 44 1 -0.08 10 0.27 11 0.3 12 0.3 13 0.33 15 0.57 16 0.71 17 0.05 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.01 25 -0.15 26 -0.15 27 0.33 28 0.04 29 0.23 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.14 4 -0.28 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.55 8 -0.57 9 0.27 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 5 1 8 27 28 29 rings 5 4 17 19 22 24 rings 6 18 20 21 23 25 26 rings 6 28 29 30 31 32 33 rings 6 5 6 9 10 11 12 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0049262500000001 > 87.5927 > 55.895 > 10 15 13614527367828189545 10049733 168 17489316239571386638 10066227 49 18409166632539501251 10168742 298 16153709825969117283 10258705 36 18043822094527229227 10299344 5 18130510838139409821 10319688 67 15267057051970114077 10556698 54 13695881324537702534 10981352 41 18342177722802696958 11211813 74 9655581803165477563 11408170 108 18408327683919720203 11409948 35 18410291411596938691 117089 54 18266186037506075606 11761917 87 18187380822122623491 11973863 73 18273221885589500587 12522641 24 17703504506566081552 12539765 74 11314300638313699745 13383665 225 14707473743836270095 13553644 42 17968930890992873779 13782708 43 18186802456977987044 13944108 23 8646477532680975558 14202775 3 18115593785914819067 14359421 15 17603863343599173698 14565420 104 11527947838065776916 14617042 71 9367349245634797899 14919807 6 17604136027431248909 150020 25 17603301579578295563 15152005 1 18122907530561327710 15183329 4 13695865926641543317 15198563 99 16805592652285138477 15320294 125 17632856447421288005 15328684 2 17560536035660063761 15475509 35 18131061633451532536 16728300 4 18129659699452818660 16993427 108 18131346397513335873 1768 124 18272651217327036622 18354007 5 17760080719161732650 18393751 57 11959731555756192581 19301676 85 18334580139682317067 19301679 30 18129951070361336948 19841028 212 18413108359517285250 20105231 36 17385724738722966347 20165401 70 18341894099625011286 2026 5 18335699395290355643 20771845 140 16773802493253177284 20982279 24 17822870736194323979 21130935 74 18199185097412102264 21585481 104 12612751294464698106 21895431 317 18343300384336172039 22002106 203 18263918849046446970 23569943 247 18410857634231434043 2835820 82 18410292497548782162 3504750 166 18271807878986960505 3918712 181 8357955759909315046 397830 11 11383829420337992781 406291 66 18340205189825206394 4167350 143 17632566150361004087 437795 160 14404898133944763189 4403749 210 10591752204719274669 44880568 143 17167858638912578812 45270241 37 18117001189533938452 474113 269 18343016675712086653 54076057 255 11530480055787302789 5718773 13 18409446951684504774 57676310 108 17631188394916804350 58260988 647 18334577936300225105 6201320 221 18341881953636918063 6898599 12 10954327158561854072 9555976 147 17487911011807464776 96874 4 18272929423258589535 9937071 3 18335138717906851643 9962374 69 18339635749885582860 > 666.02 33.22 4.56 1.31 39.53 1.96 0.07 35.75 1.37 -13.5 -0.68 1.31 0.06 -1.68 > 1445.212 > 366.6 > 2 5 10 $$$$